WEST Data Collections / GW-SOC81
This is a benchmark of G0W0 on 81 molecules, introduced in Ref. [01] for testing the implementation of G0W0 calculations including spin-orbit coupling (SOC). Each molecule has at least one heavy element ($Z\geq 29$). For each molecule, the Vertical Ionization Potential (VIP) is computed with the WEST code, using fully-relativistic (FR) and scalar-relativistic (SR) pseudopotentials. Experimental results of VIPs are also reported.
Benchmark summary
Vertical Ionization Potentials (VIPs)
The Mean Absolute Error (MAE) with respect to experiment of theory $a$ is computed as $MAE_{a}=\frac{1}{N}\sum_{i=1}^N \left| VIP^a_i-VIP^{exp}_i\right|$. Computed values for WEST are taken from Ref. [01]. Experimental values are taken from Ref. [02]. The Vertical Ionization Potential (VIP) is computed from the quasiparticle energy of the Highest Occupied Molecular Orbital (HOMO).The Standard Deviation of the Errors (SE) with respect to experiment of theory $a$ is computed as $SE_{a}=\sqrt{\frac{1}{N-1}\sum_{i=1}^N \left[ VIP^a_i-\frac{1}{N}\sum_{j=1}^N \left(VIP^a_j - VIP^{exp}_j \right) \right]^2}$. Computed values for WEST are taken from Ref. [01]. Experimental values are taken from Ref. [02]. The Vertical Ionization Potential (VIP) is computed from the quasiparticle energy of the Highest Occupied Molecular Orbital (HOMO).
